methyl 5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 856375
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: c1(nn2c(c1)CN(C(=O)C(SCC=C)C)CCC2)C(=O)OC
• Canonical SMILES: C=CCSC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC)C
• InChI: InChI=1S/C15H21N3O3S/c1-4-8-22-11(2)14(19)17-6-5-7-18-12(10-17)9-13(16-18)15(20)21-3/h4,9,11H,1,5-8,10H2,2-3H3
• InChIKey: IBQLKVDWNDISRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[2-(allylthio)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3769708
• LogD (pH = 7.4): 1.3769709
• Log P: 1.3769709
• Molar Refractivity: 98.3885 cm^3
• Polarizability: 33.322166 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.53
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6